NAMD is a prominent parallel molecular dynamics application designed for high-performance computing (HPC) of large biomolecular systems. This session focuses on the development of NAMD for Intel® GPUs using the Intel® oneAPI DPC++ Library, and porting the efficient NAMD CUDA* implementation and improving it with flexible vectorization for portable performance. Learn about the implementation in NAMD of relative debugging techniques across architectures and programming languages.

David Hardy is a senior research programmer at the Beckman Institute at University of Illinois at Urbana-Champaign (UIUC) and the lead developer of NAMD. He obtained his PhD in computer science from UIUC in 2006. His research includes fast methods for electrostatics, integration methods for molecular dynamics, and GPU computing.

Tareq Malas joined Intel after his postdoctoral fellowship at Lawrence Berkeley National Laboratory under the NERSC Exascale Science Applications Program. He obtained his master of science and PhD degrees from King Abdullah University of Science and Technology (KAUST) in Saudi Arabia. He is currently working on the performance optimizations of molecular dynamics simulations.